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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:18:18 UTC
Update Date2025-03-21 18:35:33 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00106164
Frequency25.4
Structure
Chemical FormulaC13H18O6S
Molecular Mass302.0824
SMILESO=C(CCC(O)CCCc1ccccc1)OS(=O)(=O)O
InChI KeyAHQLTTHOUKJCJA-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass benzene and substituted derivatives
Direct Parent benzene and substituted derivatives
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • carbonyl compounds
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • secondary alcohols
  • sulfuric acid monoesters
    • Substituents
  • alcohol
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • organic sulfuric acid or derivatives
  • carboxylic acid derivative
  • aromatic homomonocyclic compound
  • organic oxide
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • secondary alcohol
  • hydrocarbon derivative
  • sulfuric acid ester
  • organooxygen compound